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56 lines
2.2 KiB
56 lines
2.2 KiB
# Copyright 2021 Huawei Technologies Co., Ltd
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#
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# Licensed under the Apache License, Version 2.0 (the "License");
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# you may not use this file except in compliance with the License.
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# You may obtain a copy of the License at
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#
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# http://www.apache.org/licenses/LICENSE-2.0
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#
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# Unless required by applicable law or agreed to in writing, software
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# distributed under the License is distributed on an "AS IS" BASIS,
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# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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# See the License for the specific language governing permissions and
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# limitations under the License.
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# ============================================================================
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"""main"""
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import time
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import argparse
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from mindspore import context
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from src.simulation_initial import Simulation
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parser = argparse.ArgumentParser(description='Sponge Controller')
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parser.add_argument('--i', type=str, default=None, help='input file')
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parser.add_argument('--amber_parm', type=str, default=None,
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help='paramter file in AMBER type')
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parser.add_argument('--c', type=str, default=None,
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help='initial coordinates file')
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parser.add_argument('--r', type=str, default="restrt", help='')
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parser.add_argument('--x', type=str, default="mdcrd", help='')
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parser.add_argument('--o', type=str, default="mdout", help="")
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parser.add_argument('--box', type=str, default="mdbox", help='')
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args_opt = parser.parse_args()
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context.set_context(mode=context.PYNATIVE_MODE,
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device_target="GPU", device_id=0, save_graphs=True)
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if __name__ == "__main__":
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start = time.time()
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simulation = Simulation(args_opt)
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simulation.Main_Initial()
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res = simulation.Initial_Neighbor_List_Update(not_first_time=0)
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md_info = simulation.md_info
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md_info.step_limit = 1
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for i in range(1, md_info.step_limit + 1):
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print("steps: ", i)
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md_info.steps = i
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simulation.Main_Before_Calculate_Force()
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simulation.Main_Calculate_Force()
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simulation.Main_Calculate_Energy()
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simulation.Main_After_Calculate_Energy()
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temperature = simulation.Main_Print()
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simulation.Main_Iteration_2()
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end = time.time()
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print("Main time(s):", end - start)
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simulation.Main_Destroy()
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